1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 839072
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H20N4O2S/c1-11-17-12-4-10-23-14(12)15(18-11)19-5-7-20(8-6-19)16(21)13-3-2-9-22-13/h4,10,13H,2-3,5-9H2,1H3
• InChIKey: OAGLOJWWNDYURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 2-methyl-4-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0215669
• LogD (pH = 7.4): 2.089609
• Log P: 2.09055
• 摩尔折射率: 89.1179 cm^3
• 极化性: 34.648296 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -3.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2